Issue 8, 2014

On the coupling of solvent characteristics to the electronic structure of solute molecules

Abstract

We present the results of a theoretical investigation focusing on the solvent structure surrounding the −1, 0 and +1 charged species of F, Cl, Br and I halogen atoms and F2, Cl2, Br2 and I2 di-halogen molecules in a methanol solvent and its influence on the electronic structure of the solute molecules. Our results show a large stabilizing effect arising from the solute–solvent interactions. Well-formed first solvation shells are observed for all species, the structure of which is strongly influenced by the charge of the solute species. Detailed analysis reveals that coordination number, CN, solvent orientation, θ, and solute–solvent distance, d, are important structural characteristics which are coupled to changes in the electronic structure of the solute. We propose that the fundamental chemistry of any solute species is generally regulated by these solvent degrees of freedom.

Graphical abstract: On the coupling of solvent characteristics to the electronic structure of solute molecules

Article information

Article type
Paper
Submitted
22 Nov 2013
Accepted
18 Dec 2013
First published
20 Dec 2013

Phys. Chem. Chem. Phys., 2014,16, 3807-3814

On the coupling of solvent characteristics to the electronic structure of solute molecules

S. Bogatko, E. Cauët, P. Geerlings and F. De Proft, Phys. Chem. Chem. Phys., 2014, 16, 3807 DOI: 10.1039/C3CP54944E

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